[4-({[4-(dimethylamino)-5-fluoropyrimidin-2-yl](methyl)amino}methyl)oxan-4-yl]methanol

• ChemBase编号: 597842
• 分子式: C14H23FN4O2
• 平均质量: 298.3564232
• 单一同位素质量: 298.18050422
• SMILES: n1c(ncc(c1N(C)C)F)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(c1ncc(c(n1)N(C)C)F)C
• InChI: InChI=1S/C14H23FN4O2/c1-18(2)12-11(15)8-16-13(17-12)19(3)9-14(10-20)4-6-21-7-5-14/h8,20H,4-7,9-10H2,1-3H3
• InChIKey: SSXQYTZPPPQVKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({[4-(dimethylamino)-5-fluoropyrimidin-2-yl](methyl)amino}methyl)oxan-4-yl]methanol
• IUPAC传统名: [4-({[4-(dimethylamino)-5-fluoropyrimidin-2-yl](methyl)amino}methyl)oxan-4-yl]methanol
• 别名: (4-{[[4-(dimethylamino)-5-fluoropyrimidin-2-yl](methyl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.062593
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0563258
• LogD (pH = 7.4): 1.1986034
• Log P: 1.2007852
• 摩尔折射率: 81.5217 cm^3
• 极化性: 29.561834 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.53
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5